2-(morpholin-4-ylmethyl)-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-1,4-oxazepane

• ChemBase ID: 838989
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c25-19(18-15-24(21-20-18)16-5-2-1-3-6-16)23-7-4-10-27-17(14-23)13-22-8-11-26-12-9-22/h1-3,5-6,15,17H,4,7-14H2
• InChIKey: UCIVSSXTUKOFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-1,4-oxazepane
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)-4-(1-phenyl-1,2,3-triazole-4-carbonyl)-1,4-oxazepane
• Synonyms: 2-(4-morpholinylmethyl)-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.24973817
• LogD (pH = 7.4): 1.0342202
• Log P: 1.0634017
• Molar Refractivity: 101.9802 cm^3
• Polarizability: 39.255108 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.49
• LOG S: -2.8
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4